A comparative theoretical study of heterocycle-functionalized tetrazolate- and tetrazolate-1-oxide-based dianionic salts
Bibliographic record
Abstract
Density functional theory and volume-based thermodynamics calculations have been performed to study the crystal densities, heats of formation, energetic properties, thermodynamics of formation, and impact sensitivity for a series of heterocycle-functionalized tetrazolate- and tetrazolate1-oxide-based dianionic salts. The results show that the hydroxylammonium cation is better than the tetrazolium cation for increasing the densities and detonation performance of the tetrazolate dianionic salts. The salts containing series B (tetrazolate-1-oxide) have larger densities and detonation performance than corresponding ones containing series A (tetrazolate) with the same cation. Incorporating a zwitterionic N-oxide into the nitrogen system is helpful for increasing its density and detonation performance for each salt series, but it is not favorable for improving its heat of formation. The salt including the tetrazine-dioxide conjugated with two tetrazolide exhibits the best energetic performance. The salts containing the tetrazolium cation could be possibly synthesized by the proposed reactions. Some of the salts with the cation hydroxylammonium show lower impact sensitivity than RDX or HMX.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".